sodium;2,3-di(octadecanoyloxy)propyl 2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxycarbonylamino]ethyl phosphate;methane

C54H99N3NaO14P — CID 172872095

About sodium;2,3-di(octadecanoyloxy)propyl 2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxycarbonylamino]ethyl phosphate;methane

sodium;2,3-di(octadecanoyloxy)propyl 2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxycarbonylamino]ethyl phosphate;methane (PubChem CID 172872095) has the molecular formula C54H99N3NaO14P and a molecular weight of 1068.36 g/mol. Its IUPAC name is sodium;2,3-di(octadecanoyloxy)propyl 2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxycarbonylamino]ethyl phosphate;methane.

Molecular Properties

• Compound Name: sodium;2,3-di(octadecanoyloxy)propyl 2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxycarbonylamino]ethyl phosphate;methane
• PubChem CID: 172872095
• Molecular Formula: C54H99N3NaO14P
• Molecular Weight: 1068.36 g/mol
• Exact Mass: 1067.68
• IUPAC Name: sodium;2,3-di(octadecanoyloxy)propyl 2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxycarbonylamino]ethyl phosphate;methane
• SMILES: C.CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCCNC(=O)OCCOCCNC(=O)CCN1C(=O)C=CC1=O)OC(=O)CCCCCCCCCCCCCCCCC.[Na+]
• InChI: InChI=1S/C53H96N3O14P.CH4.Na/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-51(60)67-45-47(70-52(61)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)46-69-71(63,64)68-42-39-55-53(62)66-44-43-65-41-38-54-48(57)37-40-56-49(58)35-36-50(56)59;;/h35-36,47H,3-34,37-46H2,1-2H3,(H,54,57)(H,55,62)(H,63,64);1H4;/q;;+1/p-1
• InChIKey: HGHUOBIWDTYIOX-UHFFFAOYSA-M
• XLogP: 8.28
• TPSA: 225.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 51
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1068.36
LogP ≤ 5	8.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium;2,3-di(octadecanoyloxy)propyl 2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxycarbonylamino]ethyl phosphate;methane?

The IUPAC name of sodium;2,3-di(octadecanoyloxy)propyl 2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxycarbonylamino]ethyl phosphate;methane (CID 172872095) is sodium;2,3-di(octadecanoyloxy)propyl 2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxycarbonylamino]ethyl phosphate;methane.

What is the SMILES notation for sodium;2,3-di(octadecanoyloxy)propyl 2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxycarbonylamino]ethyl phosphate;methane?

The canonical SMILES for sodium;2,3-di(octadecanoyloxy)propyl 2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxycarbonylamino]ethyl phosphate;methane is C.CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCCNC(=O)OCCOCCNC(=O)CCN1C(=O)C=CC1=O)OC(=O)CCCCCCCCCCCCCCCCC.[Na+].

What is the InChIKey of sodium;2,3-di(octadecanoyloxy)propyl 2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxycarbonylamino]ethyl phosphate;methane?

The InChIKey is HGHUOBIWDTYIOX-UHFFFAOYSA-M. The full InChI is InChI=1S/C53H96N3O14P.CH4.Na/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-51(60)67-45-47(70-52(61)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)46-69-71(63,64)68-42-39-55-53(62)66-44-43-65-41-38-54-48(57)37-40-56-49(58)35-36-50(56)59;;/h35-36,47H,3-34,37-46H2,1-2H3,(H,54,57)(H,55,62)(H,63,64);1H4;/q;;+1/p-1.

What are the key properties of sodium;2,3-di(octadecanoyloxy)propyl 2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxycarbonylamino]ethyl phosphate;methane?

sodium;2,3-di(octadecanoyloxy)propyl 2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxycarbonylamino]ethyl phosphate;methane has a molecular weight of 1068.36 g/mol, XLogP of 8.28, 51 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;2,3-di(octadecanoyloxy)propyl 2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxycarbonylamino]ethyl phosphate;methane is sourced from PubChem (CID 172872095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).